Theoretical chemistry developments: from electronic structure to simulations

2015 ◽  
Vol 17 (22) ◽  
pp. 14268-14269
Author(s):  
Barbara Kirchner ◽  
Frank Neese
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Theoretical Chemistry ◽  
Electronic Structure Theory ◽  
Coarse Grained ◽  
Structure Theory ◽  
Classical Molecular Dynamics ◽  
Coarse Grained Simulations ◽  
Almost All

Theoretical chemistry – ranging from electronic structure theory to classical molecular dynamics or even coarse grained simulations – nowadays plays an eminent role in almost all branches of chemistry.

Structure and solvation dynamics of the hydroxide ion in ice-like water clusters: a CCSD(T) and car–parrinello molecular dynamics study

2021 ◽  
Author(s):  
Kono H. Lemke
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Vibrational Spectra ◽  
Water Clusters ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Solvation Dynamics ◽  
Hydroxide Ion

Electronic structure theory and CPMD simulations are employed to investigate the structure, solvation dynamics and vibrational spectra of OH−(H2O)n.

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

2014 ◽  
Vol 185 (3) ◽  
pp. 1074-1080 ◽  
Author(s):  
Upakarasamy Lourderaj ◽  
Rui Sun ◽  
Swapnil C. Kohale ◽  
George L. Barnes ◽  
Wibe A. de Jong ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Software Package ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Chemical Dynamics ◽  
Tight Coupling ◽  
Dynamics Simulations
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